Compound Detail

CHEMBL4566054

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CCOC(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(OC)cc3)n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4566054
Phase	Preclinical
Structure Type	MOL
InChI Key	LVKLPSKKFWICOI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

423.5

MW (Da)

4.38

ALogP

HBA

HBD

90.4

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	6.72	6.72	190.0	1
Serine/threonine-protein kinase B-raf CHEMBL5145	IC50	6.39	6.39	410.0	1
MCF7 CHEMBL387	IC50	4.49	4.49	32110.0	1
T47D CHEMBL614361	IC50	4.36	4.36	43390.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vascular endothelial growth factor receptor 2	IC50	=	190.0	nM	6.72	Inhibition of human N-terminal GST tagged VEGFR-2 expressed in baculovirus infec...	31284081
Serine/threonine-protein kinase B-raf	IC50	=	410.0	nM	6.39	Inhibition of human wild type BRAF by Kinase-Glo luminescence assay	31284081
MCF7	IC50	=	32110.0	nM	4.49	Cytotoxicity against human MCF7 cells expressing VEGFR2 and wild type BRAF measu...	31284081
T47D	IC50	=	43390.0	nM	4.36	Cytotoxicity against human T47D cells expressing wild type BRAF measured after 4...	31284081

PubMed	DOI	Target Context	# Activities
31284081	10.1016/j.ejmech.2019.06.063	MCF7	2
31284081	10.1016/j.ejmech.2019.06.063	Vascular endothelial growth factor receptor 2	1
31284081	10.1016/j.ejmech.2019.06.063	Serine/threonine-protein kinase B-raf	1
31284081	10.1016/j.ejmech.2019.06.063	T47D	1

Data from ChEMBL 36 via Core Engine